Geometry & MOs

Info

ID:

412439

PubChem CID:

135085334

Reduced:

ON3F6H20C26 (1)

Stoich.:

AB3C6D20E26 (1)

Weight, g/mol:

569.265682

ΔHf, kcal/mol:

-232.81

Dipole, Da:

8.09

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.992916

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl-[diphenyl-[(5R)-2-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]methoxy]-dimethylsilane;tetrafluoroborate

Drug info:

PubChemData

Smile

C1CC2=NN(C=[N+]2[C@@H]1C(C3=CC=CC=C3)(C4=CC=CC=C4)O)C5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F

DOS

IR

Vibrations